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NbAg2Ge

Alexandria ALEX

Alex-ID: agm002833744 · Space group: I-42d (#122)

Basic Information

Formula
NbAg2Ge
Alex-ID
agm002833744
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
150.92
ų
Cell a
3.7804
Å
Cell b
3.7804
Å
Cell c
10.8933
Å
α angle
80.01
°
β angle
80.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAg2Ge
Nb
2.00 · 25.0%
Ge
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4831
eV/atom
Formation energy
0.2619
eV/atom
Corrected total energy
-38.6839
eV
Raw total energy
-38.6839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Nb5Ge3 Ag NbGe2

Computed at

2016-01-12 00:35:16

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002833744).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002833744
data_agm002833744
_cell_length_a     3.78041
_cell_length_b     3.78041
_cell_length_c     10.89330
_cell_angle_alpha  80.00746
_cell_angle_beta   80.00746
_cell_angle_gamma  90.00000
_cell_volume       150.92113
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.62360 0.12500 0.25000 1.00000
  Ag2 Ag 0.12640 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.37640 0.75000 1.00000
  Ag4 Ag 0.87500 0.87360 0.75000 1.00000
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